ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

C24H27FN4O6 — CID 174179085

IUPACethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(NC)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(C)(F)O2
InChIInChI=1S/C24H27FN4O6/c1-5-33-22(31)20-16(10-14-8-9-27-19(11-14)26-4)21(30)29(20)23(32)28-13(2)15-6-7-17-18(12-15)35-24(3,25)34-17/h6-9,11-13,16,20H,5,10H2,1-4H3,(H,26,27)(H,28,32)/t13-,16-,20+,24?/m1/s1
InChIKeyTUZOTYNCEBTDCK-NWIPMWAESA-N
MW486.50 g/mol
LogP2.94
Rot. Bonds7

About ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 174179085) has the molecular formula C24H27FN4O6 and a molecular weight of 486.50 g/mol. Its IUPAC name is ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
PubChem CID174179085
Molecular FormulaC24H27FN4O6
Molecular Weight486.50 g/mol
Exact Mass486.19
IUPAC Nameethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Cc2ccnc(NC)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(C)(F)O2
InChIInChI=1S/C24H27FN4O6/c1-5-33-22(31)20-16(10-14-8-9-27-19(11-14)26-4)21(30)29(20)23(32)28-13(2)15-6-7-17-18(12-15)35-24(3,25)34-17/h6-9,11-13,16,20H,5,10H2,1-4H3,(H,26,27)(H,28,32)/t13-,16-,20+,24?/m1/s1
InChIKeyTUZOTYNCEBTDCK-NWIPMWAESA-N
XLogP2.94
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

ethyl (2S,3R)-3-[[2-[[(2S)-2-aminopropanoyl]amino]-4-pyridinyl]methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118291924
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118303486
ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-3-ylmethyl)azetidine-2-carboxylate
CID 118300294
acetyloxymethyl 1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-(2-methylpropanoyloxymethoxymethylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 123649714
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 157401071
(3R)-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-3-[[2-[[hydroxy(2-methylpropanoyloxymethoxy)methyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid;ethane
CID 144899919
3-[(2-chloro-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 123989735
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 160951713
(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
CID 118299677
propan-2-yl 3-[(6-chloro-3-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-oxoazetidine-2-carboxylate
CID 123819270
ethyl (2S,3R)-1-[(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)butanoyl]-3-[[2-(3-methyl-2-oxobutyl)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
CID 158695399
ethyl (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-hydroxy-4-methyl-3-(pyridin-4-ylmethyl)azetidine-2-carboxylate
CID 174176589

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 174179085) is ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(NC)c2)C(=O)N1C(=O)N[C@H](C)c1ccc2c(c1)OC(C)(F)O2.
What is the InChIKey of ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is TUZOTYNCEBTDCK-NWIPMWAESA-N. The full InChI is InChI=1S/C24H27FN4O6/c1-5-33-22(31)20-16(10-14-8-9-27-19(11-14)26-4)21(30)29(20)23(32)28-13(2)15-6-7-17-18(12-15)35-24(3,25)34-17/h6-9,11-13,16,20H,5,10H2,1-4H3,(H,26,27)(H,28,32)/t13-,16-,20+,24?/m1/s1.
What are the key properties of ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 486.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-[[(1R)-1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3-[[2-(methylamino)-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 174179085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).